3-chloro-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 57291
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: N1(C(=O)CCCl)CC(CCC1)C
• Canonical SMILES: ClCCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C9H16ClNO/c1-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-7H2,1H3
• InChIKey: ULKRTQFQKRYNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(3-methylpiperidin-1-yl)propan-1-one
• Synonyms: 1-(3-Chloropropanoyl)-3-methylpiperidine

Database IDs

• CAS Number: 349097-98-9
• MDL Number: MFCD01336347
• PubChem SID: 162062054
• PubChem CID: 4106815

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4067591
• LogD (pH = 7.4): 1.4067593
• Log P: 1.4067593
• Molar Refractivity: 50.3255 cm^3
• Polarizability: 19.62536 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false